[Smeagol-discuss] normalization of TRC and symmetry

[xiaobing.feng at ipcms.u-strasbg.fr]

Dear all,

   My first question is about the normalization of TRC:
The transmission coefficent (TRC) for Fe/MgO junction
may reach as high as nearly 60.0 when a 100x100x1 k-grid is used.
So this means TRC is not properly normalized for the integration in
k-space.
   Anybody knows how to normalize TRC?

   Second question is about taking advantage of symmetry:
Fe/MgO is tetragonal in XY plane (perpendicular to transport direction).
Siesta simply takes half of the FBZ, so this leads to unnecessary
repetitive calcualtions for equivalent k-points. For two-dimensional
tetragonal unit cell only one eighth of the FBZ is irreducible, so
if the full symmetry is taken into account, the calculation can be
make four times faster.
   Does anyone know how to do a good k-point sampling ?

  Many thanks in advance.

  With best regards,

  Xiaobing


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.